GENERAL INFO

Title: B1T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79282
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H48FeN6OS2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -3372.09340148 Eh

Spin

S^2

S**2 before annihilation = 2.1164

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1681 -0.1750 14.5566 14.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.8932 -404.4516 -327.1734 -13.7727 -3.8150 -5.1841

JOB |

Energies

Energy Value Units
SCF Done: -3372.09340148 Eh
Zero-point correction 0.888662 Eh
Thermal correction to Energy 0.946269 Eh
Thermal correction to Enthalpy 0.947214 Eh
Thermal correction to Gibbs Free Energy 0.788560 Eh
Sum of electronic and zero-point Energies -3371.204739 Eh
Sum of electronic and thermal Energies -3371.147132 Eh
Sum of electronic and thermal Enthalpies -3371.146188 Eh
Sum of electronic and thermal Free Energies -3371.304842 Eh

Spin

S^2

S**2 before annihilation = 2.1164

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1681 -0.1750 14.5566 14.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.8932 -404.4516 -327.1734 -13.7727 -3.8150 -5.1841

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